1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea

C16H16FN5O3 — CID 95275164

IUPAC1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C16H16FN5O3/c17-11-1-3-12(4-2-11)19-16(23)20-13-7-8-21(10-13)15-6-5-14(9-18-15)22(24)25/h1-6,9,13H,7-8,10H2,(H2,19,20,23)/t13-/m0/s1
InChIKeyBDJMZWLXFHGRKS-ZDUSSCGKSA-N
MW345.33 g/mol
LogP2.53
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea

1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea (PubChem CID 95275164) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea
PubChem CID95275164
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C16H16FN5O3/c17-11-1-3-12(4-2-11)19-16(23)20-13-7-8-21(10-13)15-6-5-14(9-18-15)22(24)25/h1-6,9,13H,7-8,10H2,(H2,19,20,23)/t13-/m0/s1
InChIKeyBDJMZWLXFHGRKS-ZDUSSCGKSA-N
XLogP2.53
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 99874842
2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide
CID 86947115
1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 47054409
1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 47054410
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
(3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide
CID 29105857
[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 62371884
1-[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]-3-(2-fluorophenyl)urea
CID 67293554
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
1-(4-chlorophenyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 90621421
methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 125138651
1-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 95302516

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea (CID 95275164) is 1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea is O=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea?
The InChIKey is BDJMZWLXFHGRKS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16FN5O3/c17-11-1-3-12(4-2-11)19-16(23)20-13-7-8-21(10-13)15-6-5-14(9-18-15)22(24)25/h1-6,9,13H,7-8,10H2,(H2,19,20,23)/t13-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea?
1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea has a molecular weight of 345.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 95275164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).